N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide

C28H29BrF2N4O — CID 11592103

IUPACN-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide
SMILESCC(C)[C@H](c1nc2cc(Br)ccc2n1Cc1cc(F)cc(F)c1)N(CCCN)C(=O)c1ccccc1
InChIInChI=1S/C28H29BrF2N4O/c1-18(2)26(34(12-6-11-32)28(36)20-7-4-3-5-8-20)27-33-24-15-21(29)9-10-25(24)35(27)17-19-13-22(30)16-23(31)14-19/h3-5,7-10,13-16,18,26H,6,11-12,17,32H2,1-2H3/t26-/m1/s1
InChIKeyQEJBMIXKUSLPPA-AREMUKBSSA-N
MW555.47 g/mol
LogP6.31
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide

N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide (PubChem CID 11592103) has the molecular formula C28H29BrF2N4O and a molecular weight of 555.47 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide
PubChem CID11592103
Molecular FormulaC28H29BrF2N4O
Molecular Weight555.47 g/mol
Exact Mass554.15
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide
SMILESCC(C)[C@H](c1nc2cc(Br)ccc2n1Cc1cc(F)cc(F)c1)N(CCCN)C(=O)c1ccccc1
InChIInChI=1S/C28H29BrF2N4O/c1-18(2)26(34(12-6-11-32)28(36)20-7-4-3-5-8-20)27-33-24-15-21(29)9-10-25(24)35(27)17-19-13-22(30)16-23(31)14-19/h3-5,7-10,13-16,18,26H,6,11-12,17,32H2,1-2H3/t26-/m1/s1
InChIKeyQEJBMIXKUSLPPA-AREMUKBSSA-N
XLogP6.31
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.47
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide (CID 11592103) is N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide is CC(C)[C@H](c1nc2cc(Br)ccc2n1Cc1cc(F)cc(F)c1)N(CCCN)C(=O)c1ccccc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide?
The InChIKey is QEJBMIXKUSLPPA-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29BrF2N4O/c1-18(2)26(34(12-6-11-32)28(36)20-7-4-3-5-8-20)27-33-24-15-21(29)9-10-25(24)35(27)17-19-13-22(30)16-23(31)14-19/h3-5,7-10,13-16,18,26H,6,11-12,17,32H2,1-2H3/t26-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide?
N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide has a molecular weight of 555.47 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 11592103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).